Flow object JSON
{
"flow_object_id": "fo-e9c4d6970113b395",
"prefLabel": [
{
"@value": "3,4,5-trichlorocatechol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [],
"properties": {
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"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H3Cl3O2"
],
"attested_by": {
"C6H3Cl3O2": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:32816"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"FUTDYIMYZIMPBJ-UHFFFAOYSA-N"
],
"attested_by": {
"FUTDYIMYZIMPBJ-UHFFFAOYSA-N": [
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]
},
"rdfs:label": "InChIKey",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
],
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
]
}
],
"attested_by": {
"Oc1cc(Cl)c(Cl)c(Cl)c1O": [
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"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,4,5-trichlorocatechol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
]
}
],
"attested_by": {
"InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3,4,5-trichlorocatechol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,4,5-trichlorocatechol"
]
},
"attested_by": {
"3,4,5-trichlorocatechol": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
213.447
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C(=C(C(=C1Cl)Cl)Cl)O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
]
}
],
"attested_by": {
"213.447": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
211.919862
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C(=C(C(=C1Cl)Cl)Cl)O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oc1cc(Cl)c(Cl)c(Cl)c1O"
]
}
],
"attested_by": {
"211.919862": [
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"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J570.391C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:32816;CAS:56961-20-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56961-20-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.405.481",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[56961-20-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=56961-20-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"56961-20-7"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9074060",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[56961-20-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/32816",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:32816;CAS:56961-20-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[56961-20-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82002587",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[56961-20-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "33816390-2372-440e-b8cc-344ef0db6efb",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
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],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
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"@value": [
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],
"rdfs:seeAlso": [
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],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
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}
],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
